3-[[4-(difluoromethylsulfanyl)phenyl]methylsulfanyl]-4-methyl-1,2,4-triazole

C11H11F2N3S2 — CID 49151388

IUPAC3-[[4-(difluoromethylsulfanyl)phenyl]methylsulfanyl]-4-methyl-1,2,4-triazole
SMILESCn1cnnc1SCc1ccc(SC(F)F)cc1
InChIInChI=1S/C11H11F2N3S2/c1-16-7-14-15-11(16)17-6-8-2-4-9(5-3-8)18-10(12)13/h2-5,7,10H,6H2,1H3
InChIKeyCIGSJVXKHZVNOV-UHFFFAOYSA-N
MW287.36 g/mol
LogP3.42
Rot. Bonds5

About 3-[[4-(difluoromethylsulfanyl)phenyl]methylsulfanyl]-4-methyl-1,2,4-triazole

3-[[4-(difluoromethylsulfanyl)phenyl]methylsulfanyl]-4-methyl-1,2,4-triazole (PubChem CID 49151388) has the molecular formula C11H11F2N3S2 and a molecular weight of 287.36 g/mol. Its IUPAC name is 3-[[4-(difluoromethylsulfanyl)phenyl]methylsulfanyl]-4-methyl-1,2,4-triazole.

Molecular Properties

Compound Name3-[[4-(difluoromethylsulfanyl)phenyl]methylsulfanyl]-4-methyl-1,2,4-triazole
PubChem CID49151388
Molecular FormulaC11H11F2N3S2
Molecular Weight287.36 g/mol
Exact Mass287.04
IUPAC Name3-[[4-(difluoromethylsulfanyl)phenyl]methylsulfanyl]-4-methyl-1,2,4-triazole
SMILESCn1cnnc1SCc1ccc(SC(F)F)cc1
InChIInChI=1S/C11H11F2N3S2/c1-16-7-14-15-11(16)17-6-8-2-4-9(5-3-8)18-10(12)13/h2-5,7,10H,6H2,1H3
InChIKeyCIGSJVXKHZVNOV-UHFFFAOYSA-N
XLogP3.42
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-(difluoromethylsulfanyl)phenyl]methylsulfanyl]-4-methyl-1,2,4-triazole?
The IUPAC name of 3-[[4-(difluoromethylsulfanyl)phenyl]methylsulfanyl]-4-methyl-1,2,4-triazole (CID 49151388) is 3-[[4-(difluoromethylsulfanyl)phenyl]methylsulfanyl]-4-methyl-1,2,4-triazole.
What is the SMILES notation for 3-[[4-(difluoromethylsulfanyl)phenyl]methylsulfanyl]-4-methyl-1,2,4-triazole?
The canonical SMILES for 3-[[4-(difluoromethylsulfanyl)phenyl]methylsulfanyl]-4-methyl-1,2,4-triazole is Cn1cnnc1SCc1ccc(SC(F)F)cc1.
What is the InChIKey of 3-[[4-(difluoromethylsulfanyl)phenyl]methylsulfanyl]-4-methyl-1,2,4-triazole?
The InChIKey is CIGSJVXKHZVNOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F2N3S2/c1-16-7-14-15-11(16)17-6-8-2-4-9(5-3-8)18-10(12)13/h2-5,7,10H,6H2,1H3.
What are the key properties of 3-[[4-(difluoromethylsulfanyl)phenyl]methylsulfanyl]-4-methyl-1,2,4-triazole?
3-[[4-(difluoromethylsulfanyl)phenyl]methylsulfanyl]-4-methyl-1,2,4-triazole has a molecular weight of 287.36 g/mol, XLogP of 3.42, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(difluoromethylsulfanyl)phenyl]methylsulfanyl]-4-methyl-1,2,4-triazole is sourced from PubChem (CID 49151388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).